4-(4-acetylphenoxy)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one

C25H32N2O5S — CID 24979680

IUPAC4-(4-acetylphenoxy)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCC(=O)c1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C25H32N2O5S/c1-19(2)21-8-12-24(13-9-21)33(30,31)27-16-14-26(15-17-27)25(29)5-4-18-32-23-10-6-22(7-11-23)20(3)28/h6-13,19H,4-5,14-18H2,1-3H3
InChIKeyQRUHMXHHOOPTCO-UHFFFAOYSA-N
MW472.61 g/mol
LogP3.70
Rot. Bonds9

About 4-(4-acetylphenoxy)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one

4-(4-acetylphenoxy)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 24979680) has the molecular formula C25H32N2O5S and a molecular weight of 472.61 g/mol. Its IUPAC name is 4-(4-acetylphenoxy)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-acetylphenoxy)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID24979680
Molecular FormulaC25H32N2O5S
Molecular Weight472.61 g/mol
Exact Mass472.20
IUPAC Name4-(4-acetylphenoxy)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCC(=O)c1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C25H32N2O5S/c1-19(2)21-8-12-24(13-9-21)33(30,31)27-16-14-26(15-17-27)25(29)5-4-18-32-23-10-6-22(7-11-23)20(3)28/h6-13,19H,4-5,14-18H2,1-3H3
InChIKeyQRUHMXHHOOPTCO-UHFFFAOYSA-N
XLogP3.70
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenoxy)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of 4-(4-acetylphenoxy)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one (CID 24979680) is 4-(4-acetylphenoxy)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-acetylphenoxy)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-acetylphenoxy)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one is CC(=O)c1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1.
What is the InChIKey of 4-(4-acetylphenoxy)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is QRUHMXHHOOPTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5S/c1-19(2)21-8-12-24(13-9-21)33(30,31)27-16-14-26(15-17-27)25(29)5-4-18-32-23-10-6-22(7-11-23)20(3)28/h6-13,19H,4-5,14-18H2,1-3H3.
What are the key properties of 4-(4-acetylphenoxy)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
4-(4-acetylphenoxy)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 472.61 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenoxy)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 24979680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).